相关论文: Photoelasticity of sodium silicate glass from firs…
Based on density-functional perturbation theory we have computed from first principles the photoelastic tensor of few crystalline phases of silica at normal conditions and high pressure (quartz, $\alpha$-cristobalite, $\beta$-cristobalite)…
The structure and the electronic properties of a sodium tetrasilicate (Na${}_2$Si${}_4$O${}_9$) glass were studied by combined Car-Parrinello and classical molecular-dynamics simulations. The glass sample was prepared using a method…
Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…
Background: Semiconductor-doped glasses are treated actively through many years and continue to be of great interest because challenged features of nanosized semiconductors of various chemical nature. Copper chalcogenides have discovered…
Densified silica can be obtained by different pressure and temperature paths and for different stress conditions, hydrostatic or including shear. The density is usually the macroscopic parameter used to characterize the different compressed…
The sol-gel silica glasses doped with copper selenide nanoparticles were studied through small-angle neutron scattering (SANS) and transmission electron microscopy. SANS intensities demonstrate the complicated dependence on the scattering…
The electric properties of a model fast-ion electrolyte ((100-x)SiS2-xNa2S) glass are investigated by means of classical molecular dynamics simulations. These systems appear promising for battery applications and the conductivity is thought…
We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…
The mechanical response of amorphous silica (or silica glass) under hydrostatic compression for very high pressures up to 25 GPa is modelled via an elastic-plastic constitutive equation (continuum mechanics framework).The material…
The dependence of the structure of a phospholipid layer (DSPC and SOPC) adsorbed on a hydrosol substrate on the concentration of NaOH in a solution of 5-nm silica particles has been studied by X-ray reflectrometry with the use of…
Nuclear spent fuel reprocessing generates high level radioactive waste with high Mo concentration that are currently immobilized in borosilicate glass matrices containing both alkali and alkaline-earth elements [1]. Because of its high…
Densified SiO2 glasses, obtained from different pressure and temperature routes have been annealed over a wide range of temperature far below the glass transition temperature (500$^\circ$C-900$^\circ$C). Hot and cold compressions were…
Solid solutions of SiO2 and B2O3 in Li2O 2SiO2 are synthesized and characterized for the first time. Their structure and crystallization mechanisms are investigated employing a combination of simulations at the density functional theory…
We use ab initio simulations to investigate the properties of a sodium borosilicate glass of composition 3Na_2O-B_2O_3-6SiO_2. We find that the broadening of the first peak in the radial distribution functions g_BO(r) and g_BNa(r) is due to…
The synthesis of Ag nanoclusters in sodalime silicate glasses and silica was studied by optical absorption (OA) and electron spin resonance (ESR) experiments under both low (gamma-ray) and high (MeV ion) deposited energy density irradiation…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte. Mean forces acting between the pair of silica nanoparticles were extracted at four…
Chemical design of SiO2-based glasses with high elastic moduli and low weight is of great interest. However, it is difficult to find a universal expression to predict the elastic moduli according to the glass composition before synthesis…
We employed molecular dynamics simulations to explore comparatively the thermo-mechanical behavior of two glass materials-an oxide silica glass (SiO2) and a binary Cu-Zr-based metallic alloy (Cu50Zr50)-during shear and elongation…
An ideal atomistic model of a disordered material should contradict no experiments,and should also be consistent with accurate force fields (either {\it ab initio}or empirical). We make significant progress toward jointly satisfying {\it…
We present a study of the structural properties of (x)Na$_2$S-(1-x)GeS$_2$ glasses through DFT-based molecular dynamics simulations, at different sodium concentrations ($0<x<0.5$). We computed the radial pair correlation functions as well…